IN SILICO STUDY OF YODIUM LEAF (JATROPHA MULTIFIDA LINN) ACTIVE COMPOUND AS ANTIBIOTIC FOR DIABETIC WOUNDS
DOI:
https://doi.org/10.22159/ijap.2022.v14s4.PP22%20Keywords:
Jatropha multifida Linn, Diabetic wounds, AntibioticAbstract
Objective: In this study, an in silico test of 13 active compounds of leaf Jatropha multifida Linn. was carried out against the gyrase receptor (PDB ID: 2XCT).
Methods: The methods include molecular docking, ADMET prediction, and a review of Lipinski's Rule of Five.
Results: Molecular docking simulation results obtained three test compounds with free energy of binding (∆G) and inhibition constants (Ki) at active site A, which are lower than the comparison compound, ciprofloxacin (∆G-5.41 kcal/mol). The three compounds are C2 (multidione), C5 (citlalitrione), and C6 (cleomiscosin A) which have ΔG of-6.00,-6.90, and-5.56 kcal/mol. Based on ADMET prediction, compound C5 has better pharmacokinetics, pharmacodynamics, and toxic activities compared to ciprofloxacin.
Conclusion: Therefore, C5 is the best active compound from J. multifida, which can be used as a candidate for new antibiotics in the treatment of diabetic wounds.
Downloads
References
Diabetes atlasdiabetes atlas.org. International Diabetes Federation; c2022. Available from: https://diabetesatlas.org. [Last accessed on 28 May 2021]
Ministry of Health of the Republic of Indonesia. Pusat Data dan Informasi. Jakarta: Kementerian Kesehatan Republik Indonesia; 2020.
Nurwahidah N, Yusuf S, Tahir T. Bakteri pada luka kaki diabetik berdasarkan penyebab luka di rumah perawatan luka dan poliklinik luka di kota makassar. J Kesehatan Manarang. 2018;4(2):97-103. doi: 10.33490/jkm.v4i2.70.
Langi YA. Penatalaksanaan ulkus kaki diabetes secara terpadu. J Biomedik. 2011;3(2)Suppl 2:95-101. doi: 10.35790/jbm.3.2.2011.864.
Noor S, Zubair M, Ahmad J. Diabetic foot ulcer-a review on pathophysiology, classification and microbial etiology. Diabetes Metab Syndr. 2015;9(3)Suppl 3:192-9. doi: 10.1016/j.dsx.2015.04.007, PMID 25982677.
Ivan I, Sudigdoadi S, Kartamihardja AHS. Antibacterial effect of Jatropha multifida L. Leaf infusion towards staphylococcus aureus and pseudomonas aeruginosa. Althea Med J. 2019;6(2)Suppl 2:95-9. doi: 10.15850/amj.v6n2.1622.
Tjahjani NP, Ramadhan PR, Yodium EGP. (Jatropha multifida Linn) terhadap pertumbuhan bakteri staphylococcus aureus secara in vitro. Cendikia Utama Jurnal Keperawatan and Kesehatan Masyarakat STIKES Cendikia Utama Kudus. 2017;2Suppl 5:73-83.
Bax BD, Chan PF, Eggleston DS, Fosberry A, Gentry DR, Gorrec F. Type IIA topoisomerase inhibition by a new class of antibacterial agents. Nature. 2010;466(7309):935-40. doi: 10.1038/nature09197, PMID 20686482.
Pisano MB, Kumar A, Medda R, Gatto G, Pal R, Fais A. Antibacterial activity and molecular docking studies of a selected series of hydroxy-3-arylcoumarins. Molecules. 2019;24(15)Suppl 15:2815. doi: 10.3390/molecules24152815, PMID 31375003.
Das B, Salvanna N, Reddy PR, Paramesh J, Das R. Our phytochemical resarch on Jatropha species. Arkivoc. 2018;1:114-33.
DDBJ annotated/assembled sequences. Codes used in sequence description. c1984.
Georgiadis D, Beau F, Czarny B, Cotton J, Yiotakis A, Dive V. Roles of the two active sites of somatic angiotensin-converting enzyme in the cleavage of angiotensin I and bradykinin: insights from selective inhibitors. Circ Res. 2003;93(2)Suppl 2:148-54. doi: 10.1161/01.RES.0000081593.33848.FC, PMID 12805239.
Purnomo H, Uji KK. In silico senyawa anti kanker. [Yogyakarta: pustaka pelajar]; 2013.
Kataria R, Khatkar A. Molecular docking, synthesis, kinetics study, structure-activity relationship and ADMET analysis of morin analogous as helicobacter pylori urease inhibitors. BMC Chem. 2019;13(1)Suppl 1:45. doi: 10.1186/s13065-019-0562-2, PMID 31384793.
Viana Nunes AM, das Chagas Pereira de Andrade F, Filgueiras LA, de Carvalho Maia OA, Cunha RLOR, Rodezno SVA. Preadmet analysis and clinical aspects of dogs treated with the organotellurium compound RF07: A possible control for canine visceral leishmaniasis? Environ Toxicol Pharmacol. 2020;80:103470. doi: 10.1016/j.etap.2020.103470, PMID 32814174.
Cheng J, Palva AM, de Vos WM, Satokari R. Contribution of the intestinal microbiota to human health: from birth to 100 years of age. Curr Top Microbiol Immunol. 2013;358:323-46. doi: 10.1007/82_2011_189, PMID 22094893.
Ma XL, Chen C, Yang J. Predictive model of blood-brain barrier penetration of organic compounds. Acta Pharmacol Sin. 2005;26(4):500-12. doi: 10.1111/j.1745-7254.2005.00068.x, PMID 15780201.
Nisha CM, Kumar A, Vimal A, Bai BM, Pal D, Kumar A. Docking and ADMET prediction of few GSK-3 inhibitors divulges 6-bromoindirubin-3-oxime as a potential inhibitor. J Mol Graph Model. 2016;65:100-7. doi: 10.1016/j.jmgm.2016.03.001, PMID 26967552.
Kumar R, Giri A, Nadendla RR. In silico ADME profiling of CDK9 inhibitors. J Sci Res Pharm. 2018;7Suppl 3:30-4.
Zeiger E. The test that changed the world: the Ames test and the regulation of chemicals. Mutat Res Genet Toxicol Environ Mutagen. 2019;841:43-8. doi: 10.1016/j.mrgentox.2019.05.007, PMID 31138410.
Suherman M, Prasetiawati R, Ramdani D. Skrining virtual senyawa aktif asam jawa (Tamarindus indica L.) terhadap selektif inhibitor siklooksigenase-2. J Ilmiah Farmakol Bahari. 2020;11(2)Suppl 2:125-36. doi: 10.52434/jfb.v11i2.879.
Published
How to Cite
Issue
Section
Copyright (c) 2022 HOLIS A. HOLIK, MUHAMMAD I. RIFASTA, NIKY MURDAYA, SALSA SAGITASA
This work is licensed under a Creative Commons Attribution 4.0 International License.
